N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide

C29H23F3N4O3S — CID 5292284

IUPACN-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C29H23F3N4O3S/c1-19-11-12-21(17-26(19)40(37,38)33-18-20-7-3-2-4-8-20)27-24-9-5-6-10-25(24)28(36-35-27)34-22-13-15-23(16-14-22)39-29(30,31)32/h2-17,33H,18H2,1H3,(H,34,36)
InChIKeyAFDYUELDCPYICF-UHFFFAOYSA-N
MW564.59 g/mol
LogP6.73
Rot. Bonds8

About N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide

N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide (PubChem CID 5292284) has the molecular formula C29H23F3N4O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
PubChem CID5292284
Molecular FormulaC29H23F3N4O3S
Molecular Weight564.59 g/mol
Exact Mass564.14
IUPAC NameN-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C29H23F3N4O3S/c1-19-11-12-21(17-26(19)40(37,38)33-18-20-7-3-2-4-8-20)27-24-9-5-6-10-25(24)28(36-35-27)34-22-13-15-23(16-14-22)39-29(30,31)32/h2-17,33H,18H2,1H3,(H,34,36)
InChIKeyAFDYUELDCPYICF-UHFFFAOYSA-N
XLogP6.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide (CID 5292284) is N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The InChIKey is AFDYUELDCPYICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3S/c1-19-11-12-21(17-26(19)40(37,38)33-18-20-7-3-2-4-8-20)27-24-9-5-6-10-25(24)28(36-35-27)34-22-13-15-23(16-14-22)39-29(30,31)32/h2-17,33H,18H2,1H3,(H,34,36).
What are the key properties of N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide has a molecular weight of 564.59 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 5292284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).